| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CN2N=CC(=C)C2=C1CN |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.6986 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.20459 |
| InChI | InChI=1/C9H19N3/c1-6-4-11-12-5-7(2)8(3-10)9(6)12/h6-9,11H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.274747 |
| Input SMILES | CC1=CN2N=CC(=C)C2=C1CN |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H19N3/c1-6-4-11-12-5-7(2)8(3-10)9(6)12/h6-9,11H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m0/s1 |
| Total Energy | -510.264431 |
| Entropy | 1.582190D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.263487 |
| Standard InChI Key | InChIKey=UGELMEJBSDHHEH-JQCXWYLXSA-N |
| Final Isomeric SMILES | C[C@H]1CNN2C[C@@H](C)[C@@H](CN)[C@@H]12 |
| SMILES | NC[C@@H]1[C@H](C)C[N@]2[C@@H]1[C@@H](C)CN2 |
| Gibbs energy | -510.31066 |
| Thermal correction to Energy | 0.214906 |
| Thermal correction to Enthalpy | 0.21585 |
| Thermal correction to Gibbs energy | 0.168677 |
